1-ethyl-4-fluorobenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C17H21FN4O — CID 167462241

IUPAC1-ethyl-4-fluorobenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCCc1cc(=O)[nH]c2nnc(C)n12.CCc1ccc(F)cc1
InChIInChI=1S/C9H12N4O.C8H9F/c1-3-4-7-5-8(14)10-9-12-11-6(2)13(7)9;1-2-7-3-5-8(9)6-4-7/h5H,3-4H2,1-2H3,(H,10,12,14);3-6H,2H2,1H3
InChIKeyNQMCGZXWXYPYSO-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.07
Rot. Bonds3

About 1-ethyl-4-fluorobenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

1-ethyl-4-fluorobenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 167462241) has the molecular formula C17H21FN4O and a molecular weight of 316.38 g/mol. Its IUPAC name is 1-ethyl-4-fluorobenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name1-ethyl-4-fluorobenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID167462241
Molecular FormulaC17H21FN4O
Molecular Weight316.38 g/mol
Exact Mass316.17
IUPAC Name1-ethyl-4-fluorobenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCCc1cc(=O)[nH]c2nnc(C)n12.CCc1ccc(F)cc1
InChIInChI=1S/C9H12N4O.C8H9F/c1-3-4-7-5-8(14)10-9-12-11-6(2)13(7)9;1-2-7-3-5-8(9)6-4-7/h5H,3-4H2,1-2H3,(H,10,12,14);3-6H,2H2,1H3
InChIKeyNQMCGZXWXYPYSO-UHFFFAOYSA-N
XLogP3.07
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-fluorobenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 1-ethyl-4-fluorobenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 167462241) is 1-ethyl-4-fluorobenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 1-ethyl-4-fluorobenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 1-ethyl-4-fluorobenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is CCCc1cc(=O)[nH]c2nnc(C)n12.CCc1ccc(F)cc1.
What is the InChIKey of 1-ethyl-4-fluorobenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is NQMCGZXWXYPYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O.C8H9F/c1-3-4-7-5-8(14)10-9-12-11-6(2)13(7)9;1-2-7-3-5-8(9)6-4-7/h5H,3-4H2,1-2H3,(H,10,12,14);3-6H,2H2,1H3.
What are the key properties of 1-ethyl-4-fluorobenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
1-ethyl-4-fluorobenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 316.38 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-fluorobenzene;3-methyl-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 167462241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).